| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 4th, 2005 | 13 | Yes |
Popular Name: cis-2-Methylaconitate cis-2-Methylaconitate
Find On: PubMed — Wikipedia — Google
CAS Number: 99-98-9
(1Z)-1-methylprop-1-ene-1,2,3-tricarboxylate; cis-2-methylaconitate
(Z)-2-butene-1,2,3-tricarboxylate
(Z)-but-2-ene-1,2,3-tricarboxylate
(Z)-But-2-ene-1,2,3-tricarboxylate; C04225; cis-2-Methylaconitate
(Z)-but-2-ene-1,2,3-tricarboxylic acid
alpha-Methyl-cis-aconitate; alpha-Methylaconitate; cis-2-Butene-1,2,3-tricarboxylic acid
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -0.68 | 5.76 | -215.71 | 0 | 6 | -3 | 120 | 185.111 | 4 | ↓ |
| Lo Low (pH 4.5-6) | -0.68 | 3.78 | -135.54 | 1 | 6 | -2 | 118 | 186.119 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| UniProt Database Links | ACON2_ECOLI; ACON2_HELPJ; ACON2_HELPY; ACON2_PSEAE; ACON2_SYNY3; PRPD1_CORGL; PRPD2_CORGL; PRPD_BACSU; PRPD_DICDI; PRPD_ECO57; PRPD_ECOLI; PRPD_SALTI; PRPD_SALTY; PRPD_YEAST | ChEBI |
No pre-computed analogs available. Try a structural similarity search.